Computational acceleration of prospective dopant discovery in cuprous iodide

Grauzinyte, Migle and Botti, Silvana and Marques, Miguel A. L. and Goedecker, Stefan and Flores-Livas, Jose A.. (2019) Computational acceleration of prospective dopant discovery in cuprous iodide. Physical Chemistry Chemical Physics, 21 (35). pp. 18839-18849.

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Official URL: https://edoc.unibas.ch/72304/

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The zinc blende (gamma) phase of copper iodide holds the record hole conductivity for intrinsic transparent p-type semiconductors. In this work, we employ a high-throughput approach to systematically explore strategies for enhancing gamma-CuI further by impurity incorporation. Our objectives are not only to find a practical approach to increase the hole conductivity in CuI thin films, but also to explore the possibility for ambivalent doping. In total 64 chemical elements were investigated as possible substitutionals on either the copper or the iodine site. All chalcogen elements were found to display acceptor character when substituting iodine, with sulfur and selenium significantly enhancing carrier concentrations produced by the native V-Cu defects under conditions most favorable for impurity incorporation. Furthermore, eight impurities suitable for n-type doping were discovered. Unfortunately, our work also reveals that donor doping is hindered by compensating native defects, making ambipolar doping unlikely. Finally, we investigated how the presence of impurities influences the optical properties. In the majority of the interesting cases, we found no deep states in the band-gap, showing that CuI remains transparent upon doping.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Grauzinyte, Miglè and Goedecker, Stefan and Flores Livas, Jose Abdenago
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:Royal Society of Chemistry
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:23 Oct 2019 08:05
Deposited On:23 Oct 2019 08:05

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